CID 658411

312310-00-2

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)OC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C18H18N4O3/c1-11-10-16(20-18(19-11)22-13(3)9-12(2)21-22)25-15-7-5-14(6-8-15)17(23)24-4/h5-10H,1-4H3
InChIKey
NEXDZDGKLFECPR-UHFFFAOYSA-N
Compound name
methyl 4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

338.13788 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.145156 180.2
[M+Na]+ 361.127098 190.4
[M-H]- 337.130604 186.0
[M+NH4]+ 356.171703 190.2
[M+K]+ 377.101038 185.8
[M+H-H2O]+ 321.135140 169.1
[M+HCOO]- 383.136081 199.5
[M+CH3COO]- 397.151731 212.1
[M+Na-2H]- 359.112546 180.9
[M]+ 338.13733142 185.4
[M]- 338.13842858 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.